1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one

C29H38Cl2N4O2 — CID 24740535

IUPAC1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one
SMILESCc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@@H](N)CC(C)C)c1
InChIInChI=1S/C29H38Cl2N4O2/c1-19(2)15-25(32)23-16-20(3)6-9-26(23)33-11-13-34(14-12-33)29(37)27(35-10-4-5-28(35)36)17-21-7-8-22(30)18-24(21)31/h6-9,16,18-19,25,27H,4-5,10-15,17,32H2,1-3H3/t25-,27+/m0/s1
InChIKeyUINUKESLPATVPH-AHKZPQOWSA-N
MW545.56 g/mol
LogP5.23
Rot. Bonds8

About 1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one

1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one (PubChem CID 24740535) has the molecular formula C29H38Cl2N4O2 and a molecular weight of 545.56 g/mol. Its IUPAC name is 1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one
PubChem CID24740535
Molecular FormulaC29H38Cl2N4O2
Molecular Weight545.56 g/mol
Exact Mass544.24
IUPAC Name1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one
SMILESCc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@@H](N)CC(C)C)c1
InChIInChI=1S/C29H38Cl2N4O2/c1-19(2)15-25(32)23-16-20(3)6-9-26(23)33-11-13-34(14-12-33)29(37)27(35-10-4-5-28(35)36)17-21-7-8-22(30)18-24(21)31/h6-9,16,18-19,25,27H,4-5,10-15,17,32H2,1-3H3/t25-,27+/m0/s1
InChIKeyUINUKESLPATVPH-AHKZPQOWSA-N
XLogP5.23
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one (CID 24740535) is 1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one is Cc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@@H](N)CC(C)C)c1.
What is the InChIKey of 1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one?
The InChIKey is UINUKESLPATVPH-AHKZPQOWSA-N. The full InChI is InChI=1S/C29H38Cl2N4O2/c1-19(2)15-25(32)23-16-20(3)6-9-26(23)33-11-13-34(14-12-33)29(37)27(35-10-4-5-28(35)36)17-21-7-8-22(30)18-24(21)31/h6-9,16,18-19,25,27H,4-5,10-15,17,32H2,1-3H3/t25-,27+/m0/s1.
What are the key properties of 1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one?
1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one has a molecular weight of 545.56 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-methylphenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 24740535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).